WKR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | sing | 1.48Å | 1.51Å | |
C01 | N03 | sing | 1.37Å | 1.39Å | |
C01 | N04 | doub | 1.32Å | 1.32Å | |
C02 | C05 | doub | 1.40Å | 1.43Å | Aromatic |
C02 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
N03 | C07 | sing | 1.37Å | 1.45Å | |
N04 | C08 | sing | 1.34Å | 1.42Å | |
C05 | C09 | sing | 1.38Å | 1.43Å | Aromatic |
C06 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
C07 | N11 | doub | 1.32Å | 1.28Å | |
C08 | N11 | sing | 1.34Å | 1.46Å | |
C07 | S12 | sing | 1.76Å | 1.70Å | |
C08 | S13 | doub | 1.71Å | 1.64Å | |
C09 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
C10 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
S12 | C15 | sing | 1.81Å | 1.76Å | |
C15 | C16 | sing | 1.53Å | 1.51Å | |
C15 | C17 | sing | 1.53Å | 1.48Å | |
C15 | C18 | sing | 1.53Å | 1.48Å | |
N03 | H19 | sing | 0.97Å | 1.00Å | |
C05 | H20 | sing | 1.08Å | 1.08Å | |
C06 | H21 | sing | 1.08Å | 1.08Å | |
C10 | H23 | sing | 1.08Å | 1.08Å | |
C16 | H25 | sing | 1.09Å | 1.10Å | |
C16 | H26 | sing | 1.09Å | 1.10Å | |
C16 | H27 | sing | 1.09Å | 1.10Å | |
C17 | H28 | sing | 1.09Å | 1.10Å | |
C17 | H30 | sing | 1.09Å | 1.10Å | |
C17 | H29 | sing | 1.09Å | 1.10Å | |
C18 | H33 | sing | 1.09Å | 1.10Å | |
C18 | H32 | sing | 1.09Å | 1.10Å | |
C18 | H31 | sing | 1.09Å | 1.10Å | |
C09 | H22 | sing | 1.08Å | 1.08Å | |
C14 | H24 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C02 | C01 | N03 | 116.8° | 120.2° |
C02 | C01 | N04 | 122.7° | 120.2° |
C01 | C02 | C05 | 123.2° | 120.1° |
C01 | C02 | C06 | 119.0° | 120.1° |
N03 | C01 | N04 | 120.5° | 119.7° |
C01 | N03 | C07 | 118.0° | 119.3° |
C01 | N03 | H19 | 121.0° | 120.4° |
C01 | N04 | C08 | 120.8° | 120.4° |
C05 | C02 | C06 | 117.6° | 119.7° |
C02 | C05 | C09 | 121.1° | 119.8° |
C02 | C05 | H20 | 119.5° | 120.1° |
C02 | C06 | C10 | 119.7° | 119.9° |
C02 | C06 | H21 | 120.2° | 120.1° |
N03 | C07 | N11 | 123.9° | 119.6° |
N03 | C07 | S12 | 117.0° | 120.2° |
C07 | N03 | H19 | 121.0° | 120.3° |
N04 | C08 | N11 | 119.4° | 120.6° |
N04 | C08 | S13 | 123.8° | 119.7° |
C05 | C09 | C14 | 120.3° | 120.2° |
C09 | C05 | H20 | 119.4° | 120.1° |
C05 | C09 | H22 | 119.9° | 120.0° |
C06 | C10 | C14 | 123.6° | 120.2° |
C10 | C06 | H21 | 120.2° | 120.1° |
C06 | C10 | H23 | 118.2° | 120.0° |
C07 | N11 | C08 | 117.2° | 120.3° |
N11 | C07 | S12 | 119.1° | 120.2° |
N11 | C08 | S13 | 116.8° | 119.6° |
C07 | S12 | C15 | 115.3° | 100.0° |
C09 | C14 | C10 | 117.3° | 120.2° |
C14 | C09 | H22 | 119.8° | 119.9° |
C09 | C14 | H24 | 121.3° | 119.8° |
C14 | C10 | H23 | 118.2° | 119.9° |
C10 | C14 | H24 | 121.3° | 119.9° |
S12 | C15 | C16 | 108.9° | 109.5° |
S12 | C15 | C17 | 105.8° | 109.5° |
S12 | C15 | C18 | 106.5° | 109.5° |
C16 | C15 | C17 | 111.9° | 109.4° |
C16 | C15 | C18 | 111.5° | 109.5° |
C15 | C16 | H25 | 109.5° | 109.5° |
C15 | C16 | H26 | 109.5° | 109.4° |
C15 | C16 | H27 | 109.5° | 109.5° |
C17 | C15 | C18 | 111.9° | 109.5° |
C15 | C17 | H28 | 109.5° | 109.4° |
C15 | C17 | H30 | 109.5° | 109.4° |
C15 | C17 | H29 | 109.4° | 109.5° |
C15 | C18 | H33 | 109.5° | 109.5° |
C15 | C18 | H32 | 109.5° | 109.5° |
C15 | C18 | H31 | 109.5° | 109.5° |
H25 | C16 | H26 | 109.4° | 109.4° |
H25 | C16 | H27 | 109.5° | 109.5° |
H26 | C16 | H27 | 109.5° | 109.5° |
H28 | C17 | H30 | 109.4° | 109.4° |
H28 | C17 | H29 | 109.5° | 109.5° |
H30 | C17 | H29 | 109.5° | 109.5° |
H33 | C18 | H32 | 109.5° | 109.5° |
H33 | C18 | H31 | 109.4° | 109.5° |
H32 | C18 | H31 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C02 | C01 | N03 | N04 | 179.1° | 179.7° |
C01 | C02 | C05 | C06 | 175.9° | 179.8° |
C02 | C01 | N03 | C07 | 179.9° | 180.0° |
C02 | C01 | N04 | C08 | 176.3° | 180.0° |
C01 | C02 | C05 | C09 | 179.1° | 180.0° |
C01 | C02 | C06 | C10 | 179.2° | 180.0° |
C02 | C01 | N03 | H19 | 0.1° | 0.0° |
C01 | C02 | C05 | H20 | 0.9° | 0.1° |
C01 | C02 | C06 | H21 | 0.8° | 0.1° |
N03 | C01 | C02 | C05 | 20.3° | 180.0° |
N03 | C01 | C02 | C06 | 163.8° | 0.2° |
C01 | N03 | C07 | H19 | 180.0° | 180.0° |
N03 | C01 | N04 | C08 | 2.8° | 0.2° |
C01 | N03 | C07 | N11 | 2.0° | 0.1° |
C01 | N03 | C07 | S12 | 179.4° | 180.0° |
N04 | C01 | C02 | C05 | 158.8° | 0.3° |
N04 | C01 | C02 | C06 | 17.1° | 179.5° |
N04 | C01 | N03 | C07 | 0.8° | 0.2° |
C01 | N04 | C08 | N11 | 5.3° | 0.0° |
C01 | N04 | C08 | S13 | 177.3° | 180.0° |
N04 | C01 | N03 | H19 | 179.2° | 179.7° |
C02 | C05 | C09 | H20 | 180.0° | 179.9° |
C05 | C02 | C06 | C10 | 4.7° | 0.2° |
C02 | C05 | C09 | C14 | 5.6° | 0.0° |
C05 | C02 | C06 | H21 | 175.3° | 179.7° |
C02 | C05 | C09 | H22 | 174.4° | 180.0° |
C06 | C02 | C05 | C09 | 5.0° | 0.2° |
C02 | C06 | C10 | H21 | 180.0° | 179.9° |
C02 | C06 | C10 | C14 | 5.1° | 0.0° |
C06 | C02 | C05 | H20 | 175.0° | 179.7° |
C02 | C06 | C10 | H23 | 174.9° | 180.0° |
N03 | C07 | N11 | S12 | 178.6° | 179.9° |
N03 | C07 | N11 | C08 | 0.5° | 0.3° |
N03 | C07 | S12 | C15 | 31.9° | 180.0° |
N04 | C08 | N11 | C07 | 4.1° | 0.4° |
N04 | C08 | N11 | S13 | 177.6° | 180.0° |
C05 | C09 | C14 | H22 | 180.0° | 179.9° |
C05 | C09 | C14 | C10 | 5.6° | 0.2° |
C05 | C09 | C14 | H24 | 174.4° | 180.0° |
C06 | C10 | C14 | C09 | 5.5° | 0.2° |
C06 | C10 | C14 | H23 | 180.0° | 179.9° |
C06 | C10 | C14 | H24 | 174.5° | 179.9° |
C07 | N11 | C08 | S13 | 178.4° | 179.7° |
N11 | C07 | S12 | C15 | 149.4° | 0.0° |
N11 | C07 | N03 | H19 | 178.0° | 180.0° |
C08 | N11 | C07 | S12 | 178.1° | 179.7° |
C07 | S12 | C15 | C16 | 68.3° | 60.0° |
C07 | S12 | C15 | C17 | 52.2° | 60.0° |
C07 | S12 | C15 | C18 | 171.4° | 180.0° |
S12 | C07 | N03 | H19 | 0.6° | 0.1° |
C09 | C14 | C10 | H24 | 180.0° | 179.7° |
C14 | C09 | C05 | H20 | 174.4° | 180.0° |
C09 | C14 | C10 | H23 | 174.5° | 179.7° |
C14 | C10 | C06 | H21 | 174.9° | 179.9° |
C10 | C14 | C09 | H22 | 174.4° | 179.8° |
S12 | C15 | C16 | C17 | 116.6° | 120.0° |
S12 | C15 | C16 | C18 | 117.2° | 120.0° |
S12 | C15 | C17 | C18 | 115.6° | 120.0° |
S12 | C15 | C16 | H25 | 180.0° | 59.9° |
S12 | C15 | C16 | H26 | 60.0° | 60.0° |
S12 | C15 | C16 | H27 | 60.0° | 180.0° |
S12 | C15 | C17 | H28 | 180.0° | 180.0° |
S12 | C15 | C17 | H30 | 60.0° | 60.0° |
S12 | C15 | C17 | H29 | 60.0° | 60.0° |
S12 | C15 | C18 | H33 | 180.0° | 60.0° |
S12 | C15 | C18 | H32 | 60.0° | 60.0° |
S12 | C15 | C18 | H31 | 60.0° | 180.0° |
C16 | C15 | C17 | C18 | 126.0° | 120.0° |
C15 | C16 | H25 | H26 | 120.0° | 119.9° |
C15 | C16 | H25 | H27 | 120.0° | 120.1° |
C15 | C16 | H26 | H27 | 120.0° | 120.0° |
C16 | C15 | C17 | H28 | 61.5° | 60.0° |
C16 | C15 | C17 | H30 | 58.5° | 180.0° |
C16 | C15 | C17 | H29 | 178.5° | 60.0° |
C16 | C15 | C18 | H33 | 61.3° | 60.0° |
C16 | C15 | C18 | H32 | 178.6° | 179.9° |
C16 | C15 | C18 | H31 | 58.6° | 59.9° |
C17 | C15 | C16 | H25 | 63.4° | 60.0° |
C17 | C15 | C16 | H26 | 176.6° | 180.0° |
C17 | C15 | C16 | H27 | 56.6° | 60.0° |
C15 | C17 | H28 | H30 | 120.0° | 119.9° |
C15 | C17 | H28 | H29 | 120.0° | 120.0° |
C15 | C17 | H30 | H29 | 120.0° | 120.1° |
C17 | C15 | C18 | H33 | 64.8° | 180.0° |
C17 | C15 | C18 | H32 | 55.2° | 60.0° |
C17 | C15 | C18 | H31 | 175.2° | 60.0° |
C18 | C15 | C16 | H25 | 62.8° | 180.0° |
C18 | C15 | C16 | H26 | 57.2° | 60.1° |
C18 | C15 | C16 | H27 | 177.2° | 60.0° |
C18 | C15 | C17 | H28 | 64.4° | 60.0° |
C18 | C15 | C17 | H30 | 175.6° | 59.9° |
C18 | C15 | C17 | H29 | 55.6° | 180.0° |
C15 | C18 | H33 | H32 | 120.0° | 120.1° |
C15 | C18 | H33 | H31 | 120.0° | 120.0° |
C15 | C18 | H32 | H31 | 120.0° | 120.0° |
H20 | C05 | C09 | H22 | 5.6° | 0.1° |
H21 | C06 | C10 | H23 | 5.1° | 0.0° |
H23 | C10 | C14 | H24 | 5.5° | 0.0° |
H25 | C16 | H26 | H27 | 120.0° | 120.0° |
H28 | C17 | H30 | H29 | 120.0° | 120.0° |
H33 | C18 | H32 | H31 | 120.0° | 120.0° |
H22 | C09 | C14 | H24 | 5.6° | 0.1° |